3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
22 22 0 1 0 0 0 0 0999 V2000
0.5657 -1.2839 0.0311 O 0 0 0 0 0 0 0 0 0 0 0 0
0.3056 1.5138 0.9593 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8217 1.4246 -0.0569 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.2272 -1.6457 -0.0338 O 0 0 0 0 0 0 0 0 0 0 0 0
-3.8575 0.5992 0.3219 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8175 -1.4113 0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.3122 -0.2903 -0.5341 C 0 0 2 0 0 0 0 0 0 0 0 0
0.4478 1.0149 -0.3672 C 0 0 2 0 0 0 0 0 0 0 0 0
1.8705 0.5547 -0.6078 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.6577 -0.3519 0.1666 C 0 0 1 0 0 0 0 0 0 0 0 0
1.8529 -0.8092 0.0335 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.6271 0.6852 -0.3891 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4202 -0.5509 -1.5953 H 0 0 0 0 0 0 0 0 0 0 0 0
0.1246 1.7955 -1.0620 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0648 0.4243 -1.6787 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.5510 -0.2466 1.2517 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.2497 1.7067 -0.2883 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8499 0.4954 -1.4440 H 0 0 0 0 0 0 0 0 0 0 0 0
0.8996 2.2788 1.0450 H 0 0 0 0 0 0 0 0 0 0 0 0
3.7018 1.0612 -0.2543 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.3387 -1.7806 -0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.6701 0.7949 1.2558 H 0 0 0 0 0 0 0 0 0 0 0 0
1 7 1 0 0 0 0
1 11 1 0 0 0 0
2 8 1 0 0 0 0
2 19 1 0 0 0 0
3 9 1 0 0 0 0
3 20 1 0 0 0 0
4 10 1 0 0 0 0
4 21 1 0 0 0 0
5 12 1 0 0 0 0
5 22 1 0 0 0 0
6 11 2 0 0 0 0
7 8 1 0 0 0 0
7 10 1 0 0 0 0
7 13 1 0 0 0 0
8 9 1 0 0 0 0
8 14 1 0 0 0 0
9 11 1 0 0 0 0
9 15 1 0 0 0 0
10 12 1 0 0 0 0
10 16 1 0 0 0 0
12 17 1 0 0 0 0
12 18 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
5-(1,2-dihydroxyethyl)-3,4-dihydroxyoxolan-2-one
4.2 InChl
InChI=1S/C6H10O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2-5,7-10H,1H2
4.3 InChlKey
SXZYCXMUPBBULW-UHFFFAOYSA-N
4.4 Canonical SMILES
C(C(C1C(C(C(=O)O1)O)O)O)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病